N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]pent-3-yn-1-amine

C14H14BrN3O — CID 116643795

IUPACN-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]pent-3-yn-1-amine
SMILESCC#CCCNCc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C14H14BrN3O/c1-2-3-6-9-16-10-13-17-18-14(19-13)11-7-4-5-8-12(11)15/h4-5,7-8,16H,6,9-10H2,1H3
InChIKeyZQRZJMDRTDIMNA-UHFFFAOYSA-N
MW320.19 g/mol
LogP3.00
Rot. Bonds5

About N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]pent-3-yn-1-amine

N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]pent-3-yn-1-amine (PubChem CID 116643795) has the molecular formula C14H14BrN3O and a molecular weight of 320.19 g/mol. Its IUPAC name is N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]pent-3-yn-1-amine.

Molecular Properties

Compound NameN-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]pent-3-yn-1-amine
PubChem CID116643795
Molecular FormulaC14H14BrN3O
Molecular Weight320.19 g/mol
Exact Mass319.03
IUPAC NameN-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]pent-3-yn-1-amine
SMILESCC#CCCNCc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C14H14BrN3O/c1-2-3-6-9-16-10-13-17-18-14(19-13)11-7-4-5-8-12(11)15/h4-5,7-8,16H,6,9-10H2,1H3
InChIKeyZQRZJMDRTDIMNA-UHFFFAOYSA-N
XLogP3.00
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-pyridazin-3-ylmethanamine
CID 106895821
1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-methylbutan-2-ol
CID 65106277
N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(oxan-4-yl)methanamine
CID 63711321
1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-methylpentan-2-ol
CID 106292907
N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-chloroaniline
CID 43236759
1-[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80726258
N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(thiolan-3-yl)methanamine
CID 107295824
2-[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]ethanethiol
CID 82160241
N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methyloxolan-3-amine
CID 82725575
N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(trifluoromethyl)cyclopropan-1-amine
CID 106212426
ethyl 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylamino]propanoate
CID 61499088
1-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylamino]phenyl]ethanone
CID 99624007

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]pent-3-yn-1-amine?
The IUPAC name of N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]pent-3-yn-1-amine (CID 116643795) is N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]pent-3-yn-1-amine.
What is the SMILES notation for N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]pent-3-yn-1-amine?
The canonical SMILES for N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]pent-3-yn-1-amine is CC#CCCNCc1nnc(-c2ccccc2Br)o1.
What is the InChIKey of N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]pent-3-yn-1-amine?
The InChIKey is ZQRZJMDRTDIMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O/c1-2-3-6-9-16-10-13-17-18-14(19-13)11-7-4-5-8-12(11)15/h4-5,7-8,16H,6,9-10H2,1H3.
What are the key properties of N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]pent-3-yn-1-amine?
N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]pent-3-yn-1-amine has a molecular weight of 320.19 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]pent-3-yn-1-amine is sourced from PubChem (CID 116643795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).